CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199983 (2542978)

Formula C₁₇H₁₆BrN₅O₂

MW 402.25

InChIKey HOVSHLIABPDKFC-BDGWVKIONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.9142

PSA 92.67

MR 98.6329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.27091

PM7_Total_Energy_ev -4047.03168

PM7_Electronic_Energy_ev -31187.68483

PM7_Dipole_Debye 4.12477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 353.97

PM7_COSMO_Volue_cubic_ang 413.16

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -5.4205

PM7_Electronigativity_ev 5.4205

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 3.5601381618805283

OPENEYE_Name 3-bromo-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide

SMILES c1cc(cc(c1)Br)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C

Canonical_SMILES CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)Br)C

InChI 1/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)/f/h20-21H

InChI_3D 1S/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)

AuxInfo 1/1/N:16,15,17,1,2,3,5,4,10,8,6,7,11,9,12,14,13,25,19,22,21,18,20,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;s11s16;d8;s11d13;s9s13s18;s12s13;s9s14;d12;d14;s7;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-1.219,4.8776,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;

Duplicates CHEMBL5199983

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199983.sdf

Formula	C₁₇H₁₆BrN₅O₂
MW	402.25
InChIKey	HOVSHLIABPDKFC-BDGWVKIONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.9142
PSA	92.67
MR	98.6329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.27091
PM7_Total_Energy_ev	-4047.03168
PM7_Electronic_Energy_ev	-31187.68483
PM7_Dipole_Debye	4.12477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	353.97
PM7_COSMO_Volue_cubic_ang	413.16
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-5.4205
PM7_Electronigativity_ev	5.4205
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	3.5601381618805283
OPENEYE_Name	3-bromo-~{N}-[2-(4-ethyl-6-oxo-1~{H}-pyrimidin-2-yl)-5-methyl-pyrazol-3-yl]benzamide
SMILES	c1cc(cc(c1)Br)C(=O)Nc2cc(nn2c3nc(cc(=O)[nH]3)CC)C
Canonical_SMILES	CCc1cc(=O)[nH]c(n1)n1nc(cc1NC(=O)c1cccc(c1)Br)C
InChI	1/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)/f/h20-21H
InChI_3D	1S/C17H16BrN5O2/c1-3-13-9-15(24)21-17(19-13)23-14(7-10(2)22-23)20-16(25)11-5-4-6-12(18)8-11/h4-9H,3H2,1-2H3,(H,20,25)(H,19,21,24)
AuxInfo	1/1/N:16,15,17,1,2,3,5,4,10,8,6,7,11,9,12,14,13,25,19,22,21,18,20,23,24/F:m/rA:41nCCCCCCCCCCCCCCCCCNNNNNOOBrHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;s5;d5;;d10;s10;;s6;s8;;s11s16;d8;s11d13;s9s13s18;s12s13;s9s14;d12;d14;s7;s1;s2;s3;s4;s5;s10;s15;s15;s15;s16;s16;s16;s17;s17;s21;s22;/rC:.9094,6.4704,0;1.6478,5.796,0;-.0479,6.1637,0;.4814,4.5114,0;3.6908,2.705,0;1.4387,4.8181,0;-.2667,5.1827,0;4.1872,1.837,0;2.7108,2.4983,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.1801,4.147,0;5.1816,1.7314,0;.8674,-2.4976,0;.8674,-1.4976,0;3.5192,1.0923,0;1.7348,0,0;2.6023,1.5026,0;.8674,1.5126,0;1.9695,3.1694,0;-.8675,1.5026,0;3.1319,4.4534,0;-1.219,4.8776,0;1.0161,6.9589,0;2.124,5.9486,0;-.4171,6.5009,0;.3769,4.0225,0;3.8954,3.1612,0;-.4327,-.2506,0;5.2344,2.2286,0;5.1288,1.2342,0;5.6788,1.6786,0;.3674,-2.4976,0;1.3674,-2.4976,0;.8674,-2.9976,0;1.3674,-1.4976,0;.3674,-1.4976,0;.8674,2.0126,0;1.4936,3.0162,0;
Duplicates	CHEMBL5199983
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199983.sdf